dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate

C21H26N2O5 — CID 101095700

IUPACdimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)CC(C)(C)N2C1c1c(C)cc(C)cc1C
InChIInChI=1S/C21H26N2O5/c1-11-8-12(2)15(13(3)9-11)17-16(19(25)27-6)18(20(26)28-7)22-14(24)10-21(4,5)23(17)22/h8-9,17H,10H2,1-7H3
InChIKeyIKIAMNPXKLTLAH-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.49
Rot. Bonds3

About dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate

dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate (PubChem CID 101095700) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
PubChem CID101095700
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Namedimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=O)CC(C)(C)N2C1c1c(C)cc(C)cc1C
InChIInChI=1S/C21H26N2O5/c1-11-8-12(2)15(13(3)9-11)17-16(19(25)27-6)18(20(26)28-7)22-14(24)10-21(4,5)23(17)22/h8-9,17H,10H2,1-7H3
InChIKeyIKIAMNPXKLTLAH-UHFFFAOYSA-N
XLogP2.49
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tetramethyl 7,7-diphenyl-1H-pyrazolo[1,2-a]pyrazole-2,3,5,6-tetracarboxylate
CID 13017112
Methyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101095708
dimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 102011117
tetramethyl 1-methyl-7,7-diphenyl-1H-pyrazolo[1,2-a]pyrazole-2,3,5,6-tetracarboxylate
CID 134925665
trimethyl (1S,2R,7S)-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-2,5,6-tricarboxylate
CID 134983926
Methyl 3,3-dimethyl-5-(4-methylphenyl)-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 138977561
dimethyl (1R,7S)-5-oxo-1-phenyl-4,11-diazatricyclo[5.3.1.04,11]undec-2-ene-2,3-dicarboxylate
CID 168330520
1,2-Dimethyl 7-oxo-3-phenyl-3H,5H,6H,7H-pyrazolo[1,2-a]pyrazolidine-1,2-dicarboxylate
CID 4370146
dimethyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 15442651
methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-5-methyl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 15442659
dimethyl (7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 40528471
dimethyl (7S)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 40528472

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate?
The IUPAC name of dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate (CID 101095700) is dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate?
The canonical SMILES for dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2C(=O)CC(C)(C)N2C1c1c(C)cc(C)cc1C.
What is the InChIKey of dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate?
The InChIKey is IKIAMNPXKLTLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-11-8-12(2)15(13(3)9-11)17-16(19(25)27-6)18(20(26)28-7)22-14(24)10-21(4,5)23(17)22/h8-9,17H,10H2,1-7H3.
What are the key properties of dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate?
dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate has a molecular weight of 386.45 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,3-dimethyl-1-oxo-5-(2,4,6-trimethylphenyl)-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate is sourced from PubChem (CID 101095700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).